smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)cc1	ZINC000012116011	519730385	/nfs/dbraw/zinc/73/03/85/519730385.db2.gz	QDEDIQZNRJBYMV-CYBMUJFWSA-N	0	2	426.520	1.340	40	0		IDABLN
CCS(=O)(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C(N)=S	ZINC000034609398	556580109	/nfs/dbraw/zinc/58/01/09/556580109.db2.gz	LVKBXDHACCFCTA-UHFFFAOYSA-N	0	2	427.405	1.125	40	0	in-vitro	IDABLN
CC[C@@H](C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F	ZINC000077291263	556998770	/nfs/dbraw/zinc/99/87/70/556998770.db2.gz	ROZMKYXKWMBTLS-LUNYSYNUSA-N	0	2	443.428	1.758	40	0	in-vitro	IDABLN
CCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccc(Br)cc3)N2N1	ZINC000588226624	557153539	/nfs/dbraw/zinc/15/35/39/557153539.db2.gz	DILWILJCGDFDFV-KRWDZBQOSA-N	0	2	443.326	1.855	40	0		IDABLN
CN(CC(=O)N1CC[C@H](c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000100147154	557243043	/nfs/dbraw/zinc/24/30/43/557243043.db2.gz	HVMRCDUMECBZTM-LSDHHAIUSA-N	0	2	449.577	1.167	40	0		IDABLN
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)s1	ZINC000223990274	557540399	/nfs/dbraw/zinc/54/03/99/557540399.db2.gz	VCIVCBNUEGENMG-UHFFFAOYSA-N	0	2	432.505	1.571	40	0		IDABLN
CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]n3)CC[C@@H]2O)CC1	ZINC000257325064	568722263	/nfs/dbraw/zinc/72/22/63/568722263.db2.gz	WRGRIARPZCFPJQ-SFTDATJTSA-N	0	2	429.496	1.345	40	0		IDABLN
CN(CC(=O)N1CC[C@H](c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)C1)[C@H]1CCS(=O)(=O)C1	ZINC000247972289	569206626	/nfs/dbraw/zinc/20/66/26/569206626.db2.gz	HVMRCDUMECBZTM-GJZGRUSLSA-N	0	2	449.577	1.167	40	0		IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)c2ccccc2)C[C@@H]2C[C@@H](O)C[N@H+]23)c1	ZINC000514289467	556623534	/nfs/dbraw/zinc/62/35/34/556623534.db2.gz	LOWGKOJCJNDANC-VQTJNVASSA-N	0	2	435.480	1.171	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)c2ccccc2)C[C@@H]2C[C@@H](O)C[N@@H+]23)c1	ZINC000514289467	556623536	/nfs/dbraw/zinc/62/35/36/556623536.db2.gz	LOWGKOJCJNDANC-VQTJNVASSA-N	0	2	435.480	1.171	40	0	biogenic,in-vitro	IDABLN
CCCCc1c(O)nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[nH]c1=O	ZINC000015958244	557467925	/nfs/dbraw/zinc/46/79/25/557467925.db2.gz	OSMULSLUVUBSGB-UONOGXRCSA-N	0	2	430.530	1.718	40	0		IDABLN
CC[C@H](C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F	ZINC000077291265	569293169	/nfs/dbraw/zinc/29/31/69/569293169.db2.gz	ROZMKYXKWMBTLS-QGEKONGRSA-N	0	2	443.428	1.758	40	0	in-vitro	IDABLN
COCCNC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C[N@H+](C)Cc2ccccc2)nn1	ZINC000008297667	291323286	/nfs/dbraw/zinc/32/32/86/291323286.db2.gz	LMEHBIVBZPVUFM-FCEUIQTBSA-N	0	2	426.565	1.383	40	0	biogenic,in-vitro	IDABLN
Cc1nc2cc([C@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)[nH]n2c(=O)c1C	ZINC000012134280	527131671	/nfs/dbraw/zinc/13/16/71/527131671.db2.gz	ZMGFSHRUFSDZMM-INIZCTEOSA-N	0	2	435.550	1.429	40	0		IDABLN
O=C([O-])c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)C[N@H+]3C3(CN(C(=O)Cc4ccccc4)C3)C2)c1	ZINC000514290154	556626141	/nfs/dbraw/zinc/62/61/41/556626141.db2.gz	UQBHXORMCJURPO-LEWJYISDSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)C[N@@H+]3C3(CN(C(=O)Cc4ccccc4)C3)C2)c1	ZINC000514290154	556626142	/nfs/dbraw/zinc/62/61/42/556626142.db2.gz	UQBHXORMCJURPO-LEWJYISDSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000044883275	556674495	/nfs/dbraw/zinc/67/44/95/556674495.db2.gz	XAMZJODODITEGT-UHFFFAOYSA-N	0	2	447.498	1.901	40	0		IDABLN
CC[C@@H](C)c1c(O)nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[nH]c1=O	ZINC000060320602	556807652	/nfs/dbraw/zinc/80/76/52/556807652.db2.gz	QGOFAJNZBOKJRV-HZSPNIEDSA-N	0	2	430.530	1.889	40	0		IDABLN
Cn1c(O)c(C(c2cccnc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409100041	556954990	/nfs/dbraw/zinc/95/49/90/556954990.db2.gz	PJVIUCPGNHQEBZ-UHFFFAOYSA-N	0	2	433.515	1.206	40	0		IDABLN
CN(CC(=O)N1CC[C@@H](c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000100147152	557243054	/nfs/dbraw/zinc/24/30/54/557243054.db2.gz	HVMRCDUMECBZTM-HUUCEWRRSA-N	0	2	449.577	1.167	40	0		IDABLN
CC[C@H](C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)COC)CC4)C1	ZINC000100234607	557253374	/nfs/dbraw/zinc/25/33/74/557253374.db2.gz	FOCQSKLOSDZZML-LSDHHAIUSA-N	0	2	429.521	1.718	40	0		IDABLN
CCS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1	ZINC000100234670	557253715	/nfs/dbraw/zinc/25/37/15/557253715.db2.gz	SAGXNWCEFYMRHN-CQSZACIVSA-N	0	2	433.534	1.259	40	0		IDABLN
CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H]5CCCO5)CC4)[nH]n3c(=O)c2C1	ZINC000100243071	557255059	/nfs/dbraw/zinc/25/50/59/557255059.db2.gz	HXVYYQHTDVUGAC-GOSISDBHSA-N	0	2	427.505	1.615	40	0		IDABLN
COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)cc1	ZINC000225766574	557774786	/nfs/dbraw/zinc/77/47/86/557774786.db2.gz	BBHYROLHMBLTAU-UHFFFAOYSA-N	0	2	438.491	1.670	40	0		IDABLN
COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1	ZINC000225808354	557779617	/nfs/dbraw/zinc/77/96/17/557779617.db2.gz	LZRQJLDPYZPZJZ-UHFFFAOYSA-N	0	2	438.538	1.050	40	0		IDABLN
CCOC(=O)c1cccc(NC(=O)CN2C(=O)S[C@H]([C@H]3SC(=O)NC3=O)C2=O)c1	ZINC000065090523	556832353	/nfs/dbraw/zinc/83/23/53/556832353.db2.gz	DQRAAQANZDULDF-VXGBXAGGSA-N	0	2	437.455	1.217	40	0		IDABLN
Cc1noc(C)c1S(=O)(=O)Nc1cc(-c2ccco2)nn1[C@@H]1CCS(=O)(=O)C1	ZINC000011795966	557235994	/nfs/dbraw/zinc/23/59/94/557235994.db2.gz	WFJIMRRUQXTZPY-GFCCVEGCSA-N	0	2	426.476	1.908	40	0		IDABLN
CCOC(=O)c1cccc(NC(=O)CN2C(=O)S[C@@H]([C@@H]3SC(=O)NC3=O)C2=O)c1	ZINC000101375904	557292016	/nfs/dbraw/zinc/29/20/16/557292016.db2.gz	DQRAAQANZDULDF-RYUDHWBXSA-N	0	2	437.455	1.217	40	0		IDABLN
CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)nc1C	ZINC000223309232	557457730	/nfs/dbraw/zinc/45/77/30/557457730.db2.gz	SSGOUNUFXQTMSH-UHFFFAOYSA-N	0	2	427.504	1.896	40	0		IDABLN
COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c1	ZINC000223793666	557514406	/nfs/dbraw/zinc/51/44/06/557514406.db2.gz	AVXWWMFIRQZTAP-UHFFFAOYSA-N	0	2	442.515	1.969	40	0		IDABLN
COc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)CSCC(=O)[O-])n2)cc1	ZINC000015675983	560094873	/nfs/dbraw/zinc/09/48/73/560094873.db2.gz	ASTXRSFUTCCRCW-HNNXBMFYSA-N	0	2	429.458	1.912	40	0	biogenic,in-vitro	IDABLN
COc1ccc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c(OC)c1	ZINC000021010281	524683595	/nfs/dbraw/zinc/68/35/95/524683595.db2.gz	KAVPPPGTAWPCIG-ZDUSSCGKSA-N	0	2	429.520	1.678	40	0		IDABLN
CCN1C[C@@H](C)n2c(c(O)c3c2c(C(=O)NC)nn(Cc2ccc(F)c(C)c2)c3=O)C1=O	ZINC000504640632	556339186	/nfs/dbraw/zinc/33/91/86/556339186.db2.gz	JVMYRXZOYAYKOL-GFCCVEGCSA-N	0	2	441.463	1.796	40	0		IDABLN
CC(C)(C)c1cc2nc([C@H]3CCN(C(=O)COCCN4CCCC4=O)C3)cc(=O)n2[nH]1	ZINC000019084233	556698418	/nfs/dbraw/zinc/69/84/18/556698418.db2.gz	NUPIDKXRKPRFTG-HNNXBMFYSA-N	0	2	429.521	1.687	40	0		IDABLN
Nc1cc(SCC(=O)[O-])[nH+]c(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	ZINC000049470262	556706211	/nfs/dbraw/zinc/70/62/11/556706211.db2.gz	FGEGRMYAMQBJOA-UHFFFAOYSA-N	0	2	438.531	1.042	40	0		IDABLN
CCOC(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H]([C@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000065090515	556832392	/nfs/dbraw/zinc/83/23/92/556832392.db2.gz	ANODIKIDQNDLGU-NEPJUHHUSA-N	0	2	437.455	1.217	40	0		IDABLN
CCOC(=O)c1ccc(NC(=O)CN2C(=O)S[C@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000101375894	557291992	/nfs/dbraw/zinc/29/19/92/557291992.db2.gz	ANODIKIDQNDLGU-NWDGAFQWSA-N	0	2	437.455	1.217	40	0		IDABLN
O=C(CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1ccc(Br)cc1	ZINC000101375843	557292023	/nfs/dbraw/zinc/29/20/23/557292023.db2.gz	VAWQRNIHYBHHGU-UWVGGRQHSA-N	0	2	444.288	1.803	40	0		IDABLN
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)s1	ZINC000223606321	523251520	/nfs/dbraw/zinc/25/15/20/523251520.db2.gz	ONDYZVFHIZCFTG-UHFFFAOYSA-N	0	2	428.517	1.513	40	0		IDABLN
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000014230152	556397068	/nfs/dbraw/zinc/39/70/68/556397068.db2.gz	OUAKJLIAWKGOSV-UHFFFAOYSA-N	0	2	442.515	1.526	40	0		IDABLN
CCCC(=O)N1CCc2nc3cc([C@H]4CCCN(S(=O)(=O)CC)C4)[nH]n3c(=O)c2C1	ZINC000100234632	557253163	/nfs/dbraw/zinc/25/31/63/557253163.db2.gz	FVEOJEIPTCKZSZ-AWEZNQCLSA-N	0	2	435.550	1.649	40	0		IDABLN
CCS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)C)CC4)C1	ZINC000100234643	557253227	/nfs/dbraw/zinc/25/32/27/557253227.db2.gz	HRMSGLXFWJMBQJ-CQSZACIVSA-N	0	2	435.550	1.505	40	0		IDABLN
CC[C@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)COC)CC4)C1	ZINC000100234601	557253343	/nfs/dbraw/zinc/25/33/43/557253343.db2.gz	FOCQSKLOSDZZML-GJZGRUSLSA-N	0	2	429.521	1.718	40	0		IDABLN
COc1ccc(F)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000223689852	557502540	/nfs/dbraw/zinc/50/25/40/557502540.db2.gz	FSJPQYZOZBLFLR-UHFFFAOYSA-N	0	2	430.479	1.656	40	0		IDABLN
C[NH+]1CCN([C@H]2CC[N@@H+](Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]2O)CC1	ZINC000257264189	568695351	/nfs/dbraw/zinc/69/53/51/568695351.db2.gz	LTGUQWVTTNJEMG-SFTDATJTSA-N	0	2	432.609	1.421	40	0		IDABLN
CN1CCN(C(=O)CCc2cc(=O)[nH]o2)C[C@@H]1C(=O)Nc1cccc(N2CCCC2)c1	ZINC000257315517	568718050	/nfs/dbraw/zinc/71/80/50/568718050.db2.gz	VBTQHFKUQIZJNO-LJQANCHMSA-N	0	2	427.505	1.694	40	0		IDABLN
CN(CC1(O)CCN(c2cccc3[nH+]ccn32)CC1)C(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000257316396	568718268	/nfs/dbraw/zinc/71/82/68/568718268.db2.gz	VFKMLHPHFUNICO-UHFFFAOYSA-N	0	2	438.484	1.901	40	0		IDABLN
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)ncn1	ZINC000003207170	568790156	/nfs/dbraw/zinc/79/01/56/568790156.db2.gz	METZGGKLXKVCJQ-UHFFFAOYSA-N	0	2	444.498	1.808	40	0		IDABLN
COC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C	ZINC000021010398	522284227	/nfs/dbraw/zinc/28/42/27/522284227.db2.gz	OPUPWUPZPFXOCS-ZDUSSCGKSA-N	0	2	427.504	1.447	40	0		IDABLN
O=C([O-])c1cccc(C[NH+]2CC3(C2)CN(C(=O)Cc2ccccc2)C[C@H]2C[C@@H](O)CN23)c1	ZINC000514288799	556625106	/nfs/dbraw/zinc/62/51/06/556625106.db2.gz	FBJZUTHTPMBRLZ-FGZHOGPDSA-N	0	2	435.524	1.459	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1c[nH+]c(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N1CCCC1	ZINC000049469143	556705794	/nfs/dbraw/zinc/70/57/94/556705794.db2.gz	OUDQEMYADPZSCH-UHFFFAOYSA-N	0	2	446.529	1.581	40	0		IDABLN
CCOC(=O)c1cccc(NC(=O)CN2C(=O)S[C@@H]([C@H]3SC(=O)NC3=O)C2=O)c1	ZINC000065090522	556832341	/nfs/dbraw/zinc/83/23/41/556832341.db2.gz	DQRAAQANZDULDF-NEPJUHHUSA-N	0	2	437.455	1.217	40	0		IDABLN
CCS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)C)CC4)C1	ZINC000100234639	557253259	/nfs/dbraw/zinc/25/32/59/557253259.db2.gz	HRMSGLXFWJMBQJ-AWEZNQCLSA-N	0	2	435.550	1.505	40	0		IDABLN
CCS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1	ZINC000100234668	557253700	/nfs/dbraw/zinc/25/37/00/557253700.db2.gz	SAGXNWCEFYMRHN-AWEZNQCLSA-N	0	2	433.534	1.259	40	0		IDABLN
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1	ZINC000225092444	557686950	/nfs/dbraw/zinc/68/69/50/557686950.db2.gz	RJLBMQKZFPTPSD-UHFFFAOYSA-N	0	2	442.500	1.257	40	0		IDABLN
C[N@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@]1(O)CCN(c2ccccn2)C1	ZINC000585272982	568618167	/nfs/dbraw/zinc/61/81/67/568618167.db2.gz	OAUZMTGNNUMPKY-XMMPIXPASA-N	0	2	426.561	1.866	40	0		IDABLN
O=C([O-])c1ccc(O[C@@H]2C[N@@H+](CC(=O)Nc3ccc4c(c3)OCCCO4)C[C@H]2O)cc1	ZINC000257299371	568711116	/nfs/dbraw/zinc/71/11/16/568711116.db2.gz	RPTIBNPWGUDGSV-YLJYHZDGSA-N	0	2	428.441	1.609	40	0		IDABLN
O=C([O-])c1ccc(O[C@@H]2C[N@H+](CC(=O)Nc3ccc4c(c3)OCCCO4)C[C@H]2O)cc1	ZINC000257299371	568711118	/nfs/dbraw/zinc/71/11/18/568711118.db2.gz	RPTIBNPWGUDGSV-YLJYHZDGSA-N	0	2	428.441	1.609	40	0		IDABLN
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)cc1	ZINC000012116012	519730559	/nfs/dbraw/zinc/73/05/59/519730559.db2.gz	QDEDIQZNRJBYMV-ZDUSSCGKSA-N	0	2	426.520	1.340	40	0		IDABLN
COC(=O)c1ccc(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1	ZINC000021010404	522130004	/nfs/dbraw/zinc/13/00/04/522130004.db2.gz	NRNJIPAXKXGZAX-OAHLLOKOSA-N	0	2	427.504	1.447	40	0		IDABLN
COc1ccc(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c(OC)c1	ZINC000021010279	524683002	/nfs/dbraw/zinc/68/30/02/524683002.db2.gz	KAVPPPGTAWPCIG-CYBMUJFWSA-N	0	2	429.520	1.678	40	0		IDABLN
COc1ccc(OC)c(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1	ZINC000021010287	524870142	/nfs/dbraw/zinc/87/01/42/524870142.db2.gz	AARLVKXDIPVDRD-CYBMUJFWSA-N	0	2	429.520	1.678	40	0		IDABLN
O=C([O-])c1cccc(C[NH+]2CC3(C2)CN(C(=O)Cc2ccccc2)C[C@@H]2C[C@@H](O)CN23)c1	ZINC000514288797	556625030	/nfs/dbraw/zinc/62/50/30/556625030.db2.gz	FBJZUTHTPMBRLZ-FCHUYYIVSA-N	0	2	435.524	1.459	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)Cc2ccccc2)C[C@H]2C[C@@H](O)C[N@H+]23)c1	ZINC000514290094	556626110	/nfs/dbraw/zinc/62/61/10/556626110.db2.gz	SQOBWLFKNRVDTJ-NHCUHLMSSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)Cc2ccccc2)C[C@H]2C[C@@H](O)C[N@@H+]23)c1	ZINC000514290094	556626113	/nfs/dbraw/zinc/62/61/13/556626113.db2.gz	SQOBWLFKNRVDTJ-NHCUHLMSSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
O=C(CN1C(=O)S[C@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1ccc(Br)cc1	ZINC000065090491	556832374	/nfs/dbraw/zinc/83/23/74/556832374.db2.gz	VAWQRNIHYBHHGU-NXEZZACHSA-N	0	2	444.288	1.803	40	0		IDABLN
COC(=O)c1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)c2c(O)[nH]c(=S)[nH]c2=O)cc1	ZINC000006879034	557163740	/nfs/dbraw/zinc/16/37/40/557163740.db2.gz	CMMNHEQFYSWIDP-UHFFFAOYSA-N	0	2	434.455	1.969	40	0		IDABLN
CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@@H]5CCCO5)CC4)[nH]n3c(=O)c2C1	ZINC000100243069	557255035	/nfs/dbraw/zinc/25/50/35/557255035.db2.gz	HXVYYQHTDVUGAC-SFHVURJKSA-N	0	2	427.505	1.615	40	0		IDABLN
CCOC(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000101375891	557292002	/nfs/dbraw/zinc/29/20/02/557292002.db2.gz	ANODIKIDQNDLGU-RYUDHWBXSA-N	0	2	437.455	1.217	40	0		IDABLN
CCC(=O)N1CCc2cc(S(=O)(=O)Nc3nnc(SCC(=O)OC)s3)ccc21	ZINC000223090542	557429919	/nfs/dbraw/zinc/42/99/19/557429919.db2.gz	URTOUVCKIIRGMT-UHFFFAOYSA-N	0	2	442.544	1.903	40	0		IDABLN
Cc1nc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)sc1C(=O)N(C)C	ZINC000223249724	557451096	/nfs/dbraw/zinc/45/10/96/557451096.db2.gz	PYPJODZJUFAVHV-UHFFFAOYSA-N	0	2	440.547	1.730	40	0		IDABLN
CC(C)CCc1c(O)nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[nH]c1=O	ZINC000015955561	557466450	/nfs/dbraw/zinc/46/64/50/557466450.db2.gz	RRPZKGOVHLYLHU-LSDHHAIUSA-N	0	2	444.557	1.964	40	0		IDABLN
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	ZINC000223672104	557500302	/nfs/dbraw/zinc/50/03/02/557500302.db2.gz	IQJWGBCJRRFOPJ-UHFFFAOYSA-N	0	2	429.472	1.695	40	0		IDABLN
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)s1	ZINC000225829235	557782194	/nfs/dbraw/zinc/78/21/94/557782194.db2.gz	QREBUTMMNGOGRJ-UHFFFAOYSA-N	0	2	428.517	1.731	40	0		IDABLN
Cc1cc(N2CC[C@@](O)(CNC(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)nc[nH+]1	ZINC000257214872	568671923	/nfs/dbraw/zinc/67/19/23/568671923.db2.gz	CNUWYRHBJKLWOB-HSZRJFAPSA-N	0	2	425.533	1.631	40	0		IDABLN
Cc1cc(N2CC[C@](O)(CNC(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)nc[nH+]1	ZINC000257214873	568672009	/nfs/dbraw/zinc/67/20/09/568672009.db2.gz	CNUWYRHBJKLWOB-QHCPKHFHSA-N	0	2	425.533	1.631	40	0		IDABLN
CN(CC(=O)N1CC[C@@H](c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)C1)[C@H]1CCS(=O)(=O)C1	ZINC000247972285	569206681	/nfs/dbraw/zinc/20/66/81/569206681.db2.gz	HVMRCDUMECBZTM-CABCVRRESA-N	0	2	449.577	1.167	40	0		IDABLN
Cc1nc2cc([C@@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)[nH]n2c(=O)c1C	ZINC000012134276	527131165	/nfs/dbraw/zinc/13/11/65/527131165.db2.gz	ZMGFSHRUFSDZMM-MRXNPFEDSA-N	0	2	435.550	1.429	40	0		IDABLN
O=c1c2cnc3ncnn3c2ccn1-c1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000038784108	556619820	/nfs/dbraw/zinc/61/98/20/556619820.db2.gz	PCWAGHQUGFTIJB-UHFFFAOYSA-N	0	2	425.455	1.686	40	0		IDABLN
COc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)nn1	ZINC000409290218	557052404	/nfs/dbraw/zinc/05/24/04/557052404.db2.gz	KNIKELCNCRJCHU-OALUTQOASA-N	0	2	447.403	1.810	40	0		IDABLN
CCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccc(Br)cc3)N2N1	ZINC000588226625	557153469	/nfs/dbraw/zinc/15/34/69/557153469.db2.gz	DILWILJCGDFDFV-QGZVFWFLSA-N	0	2	443.326	1.855	40	0		IDABLN
CC[C@@H](C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)COC)CC4)C1	ZINC000100234605	557253248	/nfs/dbraw/zinc/25/32/48/557253248.db2.gz	FOCQSKLOSDZZML-HUUCEWRRSA-N	0	2	429.521	1.718	40	0		IDABLN
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)CC)s3)n2)cc1	ZINC000224244564	557580565	/nfs/dbraw/zinc/58/05/65/557580565.db2.gz	XVYJHMNCQIWYLD-UHFFFAOYSA-N	0	2	438.491	1.814	40	0		IDABLN
Cc1c(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c(=O)n(-c2ccccc2)n1C	ZINC000225572825	557745037	/nfs/dbraw/zinc/74/50/37/557745037.db2.gz	GMVIVNGRWKKOSO-UHFFFAOYSA-N	0	2	436.519	1.731	40	0		IDABLN
COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1	ZINC000008636247	565101549	/nfs/dbraw/zinc/10/15/49/565101549.db2.gz	DFIGAIACRAZAFY-JAXLGGSGSA-N	0	2	431.650	1.630	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)Nc3ccc4c(c3)OCCCO4)C[C@H]2O)c1	ZINC000257275395	568700025	/nfs/dbraw/zinc/70/00/25/568700025.db2.gz	NPFKJODSZRTJBY-YLJYHZDGSA-N	0	2	428.441	1.609	40	0		IDABLN
O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)Nc3ccc4c(c3)OCCCO4)C[C@H]2O)c1	ZINC000257275395	568700030	/nfs/dbraw/zinc/70/00/30/568700030.db2.gz	NPFKJODSZRTJBY-YLJYHZDGSA-N	0	2	428.441	1.609	40	0		IDABLN
C[NH+]1CCN(C[C@H]2C[N@H+]3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000022926964	291322408	/nfs/dbraw/zinc/32/24/08/291322408.db2.gz	QDSGZRSERHEEEI-JENIJYKNSA-N	0	2	427.014	1.576	40	0	biogenic,in-vitro	IDABLN
COc1ccc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1OC	ZINC000021010285	524682477	/nfs/dbraw/zinc/68/24/77/524682477.db2.gz	LNHYBGHJTABLAP-AWEZNQCLSA-N	0	2	429.520	1.678	40	0		IDABLN
COc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1	ZINC000016154271	556585818	/nfs/dbraw/zinc/58/58/18/556585818.db2.gz	QDQKVQHCRXRXQJ-UHFFFAOYSA-N	0	2	431.492	1.122	40	0		IDABLN
CC[C@H](C)c1c(O)nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[nH]c1=O	ZINC000136096676	556688359	/nfs/dbraw/zinc/68/83/59/556688359.db2.gz	QGOFAJNZBOKJRV-MELADBBJSA-N	0	2	430.530	1.889	40	0		IDABLN
COCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1	ZINC000019081251	556696004	/nfs/dbraw/zinc/69/60/04/556696004.db2.gz	FIQSJKVFOVBIAL-AWEZNQCLSA-N	0	2	429.521	1.718	40	0		IDABLN
O=C(CN1C(=O)S[C@@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1ccc(Br)cc1	ZINC000065090490	556832403	/nfs/dbraw/zinc/83/24/03/556832403.db2.gz	VAWQRNIHYBHHGU-ZJUUUORDSA-N	0	2	444.288	1.803	40	0		IDABLN
Cc1noc(C)c1S(=O)(=O)Nc1cc(-c2ccco2)nn1[C@H]1CCS(=O)(=O)C1	ZINC000011795967	557236024	/nfs/dbraw/zinc/23/60/24/557236024.db2.gz	WFJIMRRUQXTZPY-LBPRGKRZSA-N	0	2	426.476	1.908	40	0		IDABLN
COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1	ZINC000223430163	557471349	/nfs/dbraw/zinc/47/13/49/557471349.db2.gz	SFVBETCUQFEZTK-UHFFFAOYSA-N	0	2	425.390	1.986	40	0		IDABLN
COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1C(=O)N1CCOCC1	ZINC000225304168	557710291	/nfs/dbraw/zinc/71/02/91/557710291.db2.gz	RBLLZHOZNOLPAX-UHFFFAOYSA-N	0	2	430.533	1.542	40	0		IDABLN
C[N@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@@]1(O)CCN(c2ccccn2)C1	ZINC000585272981	568618084	/nfs/dbraw/zinc/61/80/84/568618084.db2.gz	OAUZMTGNNUMPKY-DEOSSOPVSA-N	0	2	426.561	1.866	40	0		IDABLN
COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1	ZINC000008635651	291323645	/nfs/dbraw/zinc/32/36/45/291323645.db2.gz	PVKMWOKJRARHSN-CNNODRBYSA-N	0	2	449.640	1.769	40	0	biogenic,in-vitro	IDABLN
CCOC(=O)c1ccc(NC(=O)CN2C(=O)S[C@H]([C@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000065090516	556832367	/nfs/dbraw/zinc/83/23/67/556832367.db2.gz	ANODIKIDQNDLGU-VXGBXAGGSA-N	0	2	437.455	1.217	40	0		IDABLN
CC(C)Cc1c(O)nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[nH]c1=O	ZINC000016033408	557469097	/nfs/dbraw/zinc/46/90/97/557469097.db2.gz	ATPIYBAKXRKNEJ-UONOGXRCSA-N	0	2	430.530	1.574	40	0		IDABLN
CN(C[C@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)c1ccc(OCC[NH+](C)C)cc1	ZINC000257230415	568679126	/nfs/dbraw/zinc/67/91/26/568679126.db2.gz	GCFFXPUDVOTGGO-XMMPIXPASA-N	0	2	437.544	1.988	40	0		IDABLN
CCn1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=NN2c2ccc(S(N)(=O)=O)cc2)cn1	ZINC000227173559	569431777	/nfs/dbraw/zinc/43/17/77/569431777.db2.gz	PCWXZJPQAQBDSJ-KRWDZBQOSA-N	0	2	443.485	1.873	40	0		IDABLN
COC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C	ZINC000021010396	522284986	/nfs/dbraw/zinc/28/49/86/522284986.db2.gz	OPUPWUPZPFXOCS-CYBMUJFWSA-N	0	2	427.504	1.447	40	0		IDABLN
CS(=O)(=O)Nc1nc(CC(=O)N2CCC(c3noc(-c4ccccn4)n3)CC2)cs1	ZINC000012221956	525228252	/nfs/dbraw/zinc/22/82/52/525228252.db2.gz	HAXNDKIEJSLBPH-UHFFFAOYSA-N	0	2	448.530	1.908	40	0		IDABLN
COc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)nn1	ZINC000409290220	557052445	/nfs/dbraw/zinc/05/24/45/557052445.db2.gz	KNIKELCNCRJCHU-RTBURBONSA-N	0	2	447.403	1.810	40	0		IDABLN
CCOC(=O)c1cccc(NC(=O)CN2C(=O)S[C@H]([C@@H]3SC(=O)NC3=O)C2=O)c1	ZINC000101375905	557292008	/nfs/dbraw/zinc/29/20/08/557292008.db2.gz	DQRAAQANZDULDF-NWDGAFQWSA-N	0	2	437.455	1.217	40	0		IDABLN
COC(=O)c1ccc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1	ZINC000021010406	522129700	/nfs/dbraw/zinc/12/97/00/522129700.db2.gz	NRNJIPAXKXGZAX-HNNXBMFYSA-N	0	2	427.504	1.447	40	0		IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)c2ccccc2)C[C@H]2C[C@@H](O)C[N@H+]23)c1	ZINC000514289468	556623460	/nfs/dbraw/zinc/62/34/60/556623460.db2.gz	LOWGKOJCJNDANC-WOJBJXKFSA-N	0	2	435.480	1.171	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)c2ccccc2)C[C@H]2C[C@@H](O)C[N@@H+]23)c1	ZINC000514289468	556623463	/nfs/dbraw/zinc/62/34/63/556623463.db2.gz	LOWGKOJCJNDANC-WOJBJXKFSA-N	0	2	435.480	1.171	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2C[C@H]3C[C@@H](O)C[N@H+]3C3(CN(C(=O)Cc4ccccc4)C3)C2)c1	ZINC000514290155	556626185	/nfs/dbraw/zinc/62/61/85/556626185.db2.gz	UQBHXORMCJURPO-NHCUHLMSSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2C[C@H]3C[C@@H](O)C[N@@H+]3C3(CN(C(=O)Cc4ccccc4)C3)C2)c1	ZINC000514290155	556626187	/nfs/dbraw/zinc/62/61/87/556626187.db2.gz	UQBHXORMCJURPO-NHCUHLMSSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
CCn1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=NN2c2ccc(S(N)(=O)=O)cc2)cn1	ZINC000227173567	556685903	/nfs/dbraw/zinc/68/59/03/556685903.db2.gz	PCWXZJPQAQBDSJ-QGZVFWFLSA-N	0	2	443.485	1.873	40	0		IDABLN
CCCC(=O)N1CCc2nc3cc([C@@H]4CCCN(S(=O)(=O)CC)C4)[nH]n3c(=O)c2C1	ZINC000100234629	557253411	/nfs/dbraw/zinc/25/34/11/557253411.db2.gz	FVEOJEIPTCKZSZ-CQSZACIVSA-N	0	2	435.550	1.649	40	0		IDABLN
CC(C)S(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1	ZINC000100234653	557253691	/nfs/dbraw/zinc/25/36/91/557253691.db2.gz	VMRGGVQGAQLKNB-OAHLLOKOSA-N	0	2	447.561	1.647	40	0		IDABLN
CC(C)S(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1	ZINC000100234649	557253696	/nfs/dbraw/zinc/25/36/96/557253696.db2.gz	VMRGGVQGAQLKNB-HNNXBMFYSA-N	0	2	447.561	1.647	40	0		IDABLN
Cc1nc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)sc1C(=O)N(C)C	ZINC000223309316	557457726	/nfs/dbraw/zinc/45/77/26/557457726.db2.gz	CZZBMKOHYMBVQZ-UHFFFAOYSA-N	0	2	426.520	1.421	40	0		IDABLN
COc1ccc(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1OC	ZINC000021010283	524684651	/nfs/dbraw/zinc/68/46/51/524684651.db2.gz	LNHYBGHJTABLAP-CQSZACIVSA-N	0	2	429.520	1.678	40	0		IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)Cc2ccccc2)C[C@@H]2C[C@@H](O)C[N@H+]23)c1	ZINC000514290090	556626124	/nfs/dbraw/zinc/62/61/24/556626124.db2.gz	SQOBWLFKNRVDTJ-LEWJYISDSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)Cc2ccccc2)C[C@@H]2C[C@@H](O)C[N@@H+]23)c1	ZINC000514290090	556626126	/nfs/dbraw/zinc/62/61/26/556626126.db2.gz	SQOBWLFKNRVDTJ-LEWJYISDSA-N	0	2	449.507	1.100	40	0	biogenic,in-vitro	IDABLN
O=C([O-])c1c[nH+]c(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1N1CCOCC1	ZINC000049469426	556705777	/nfs/dbraw/zinc/70/57/77/556705777.db2.gz	CDGWFVIJGSXICV-UHFFFAOYSA-N	0	2	446.529	1.581	40	0		IDABLN
CCn1c2cc(Cl)c(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2oc1=O	ZINC000223365344	557463218	/nfs/dbraw/zinc/46/32/18/557463218.db2.gz	AYPNFKQONPWWGH-UHFFFAOYSA-N	0	2	431.879	1.716	40	0		IDABLN
CCNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCC(=O)OC)s2)ccc1OC	ZINC000223700607	557503597	/nfs/dbraw/zinc/50/35/97/557503597.db2.gz	YDSPZYVAKFAPSD-UHFFFAOYSA-N	0	2	446.532	1.362	40	0		IDABLN
Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	ZINC000225876530	557787924	/nfs/dbraw/zinc/78/79/24/557787924.db2.gz	FSHPJCDWEPDLCH-UHFFFAOYSA-N	0	2	432.549	1.634	40	0		IDABLN
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1	ZINC000257210991	568670026	/nfs/dbraw/zinc/67/00/26/568670026.db2.gz	BXABKAUUHXWURO-UHFFFAOYSA-N	0	2	438.527	1.041	40	0		IDABLN
COc1cccc(O[C@@H]2C[C@@H](n3cc(C(=O)[O-])ccc3=O)[C@H]([NH+]3CCOCC3)[C@H]2O)c1	ZINC000257243991	568685798	/nfs/dbraw/zinc/68/57/98/568685798.db2.gz	IJLFNQMQOODPKT-QCFAMHMHSA-N	0	2	430.457	1.009	40	0		IDABLN
CC(=O)O[C@@H]1[C@@H](C)O[C@@H](n2cc(F)c(NC(=O)OCCC(C)C)nc2=O)[C@@H]1OC(C)=O	ZINC000077291266	569293137	/nfs/dbraw/zinc/29/31/37/569293137.db2.gz	KXINDFSMIQLNEG-GWBBYGMBSA-N	0	2	443.428	1.758	40	0	in-vitro	IDABLN
COCCC[NH2+][C@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)[O-]	ZINC000016740603	569583876	/nfs/dbraw/zinc/58/38/76/569583876.db2.gz	VVKJXNRVAKNQCJ-CQSZACIVSA-N	0	2	442.519	1.352	40	0		IDABLN
COc1ccc(OC)c(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1	ZINC000021010289	524869825	/nfs/dbraw/zinc/86/98/25/524869825.db2.gz	AARLVKXDIPVDRD-ZDUSSCGKSA-N	0	2	429.520	1.678	40	0		IDABLN
COCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1	ZINC000019081249	556696082	/nfs/dbraw/zinc/69/60/82/556696082.db2.gz	FIQSJKVFOVBIAL-CQSZACIVSA-N	0	2	429.521	1.718	40	0		IDABLN
CC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)COC)CC4)C1	ZINC000100234598	557253180	/nfs/dbraw/zinc/25/31/80/557253180.db2.gz	FOCQSKLOSDZZML-CABCVRRESA-N	0	2	429.521	1.718	40	0		IDABLN
O=C(CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1ccc(Br)cc1	ZINC000101375848	557291982	/nfs/dbraw/zinc/29/19/82/557291982.db2.gz	VAWQRNIHYBHHGU-VHSXEESVSA-N	0	2	444.288	1.803	40	0		IDABLN
Cc1noc(C)c1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1	ZINC000223174108	557441539	/nfs/dbraw/zinc/44/15/39/557441539.db2.gz	JTGIPHVMCFPUBJ-UHFFFAOYSA-N	0	2	428.536	1.337	40	0		IDABLN
COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)c1	ZINC000225250303	557704987	/nfs/dbraw/zinc/70/49/87/557704987.db2.gz	DOYZRGJDJKSQOM-UHFFFAOYSA-N	0	2	438.491	1.670	40	0		IDABLN
CN(C[C@@]1(O)CCN(c2cccc3[nH+]ccn32)C1)C(=O)c1ccc(OCC[NH+](C)C)cc1	ZINC000257230414	568679121	/nfs/dbraw/zinc/67/91/21/568679121.db2.gz	GCFFXPUDVOTGGO-DEOSSOPVSA-N	0	2	437.544	1.988	40	0		IDABLN
CC(C)(C)c1cc2nc([C@@H]3CCN(C(=O)COCCN4CCCC4=O)C3)cc(=O)n2[nH]1	ZINC000019084230	556698495	/nfs/dbraw/zinc/69/84/95/556698495.db2.gz	NUPIDKXRKPRFTG-OAHLLOKOSA-N	0	2	429.521	1.687	40	0		IDABLN
CC(C)Nc1nc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH+]cc1C(=O)[O-]	ZINC000049469604	556705781	/nfs/dbraw/zinc/70/57/81/556705781.db2.gz	YRDWOZUGFGQALV-UHFFFAOYSA-N	0	2	434.518	1.801	40	0		IDABLN
O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000020110607	556985318	/nfs/dbraw/zinc/98/53/18/556985318.db2.gz	QZLIWMCAVBAZOQ-UHFFFAOYSA-N	0	2	448.482	1.849	40	0		IDABLN
COc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)nn1	ZINC000409290213	557052110	/nfs/dbraw/zinc/05/21/10/557052110.db2.gz	KNIKELCNCRJCHU-KDURUIRLSA-N	0	2	447.403	1.810	40	0		IDABLN
COc1cccc(C[N@H+](Cc2ccccn2)Cc2c([O-])n(C)c(=O)n(C)c2=O)c1OC	ZINC000100725605	557271741	/nfs/dbraw/zinc/27/17/41/557271741.db2.gz	KOZTYLDLPTYVDU-UHFFFAOYSA-N	0	2	426.473	1.768	40	0		IDABLN
COc1cccc(C[N@@H+](Cc2ccccn2)Cc2c([O-])n(C)c(=O)n(C)c2=O)c1OC	ZINC000100725605	557271743	/nfs/dbraw/zinc/27/17/43/557271743.db2.gz	KOZTYLDLPTYVDU-UHFFFAOYSA-N	0	2	426.473	1.768	40	0		IDABLN
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)s1	ZINC000223269513	557453833	/nfs/dbraw/zinc/45/38/33/557453833.db2.gz	PDMIAIOBJPYNMQ-UHFFFAOYSA-N	0	2	442.544	1.903	40	0		IDABLN
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1	ZINC000223670344	557499971	/nfs/dbraw/zinc/49/99/71/557499971.db2.gz	GLMYQFGNSRZLLJ-UHFFFAOYSA-N	0	2	427.456	1.464	40	0		IDABLN
CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1	ZINC000224835815	557656885	/nfs/dbraw/zinc/65/68/85/557656885.db2.gz	DKRHZMOWXIYMLO-UHFFFAOYSA-N	0	2	444.560	1.932	40	0		IDABLN
CCN1C[C@H](C)n2c(c(O)c3c2c(C(=O)NC)nn(Cc2ccc(F)c(C)c2)c3=O)C1=O	ZINC000238791218	557841418	/nfs/dbraw/zinc/84/14/18/557841418.db2.gz	JVMYRXZOYAYKOL-LBPRGKRZSA-N	0	2	441.463	1.796	40	0		IDABLN
CN1CCN(C(=O)CCc2cc(=O)[nH]o2)C[C@H]1C(=O)Nc1cccc(N2CCCC2)c1	ZINC000257315516	568718090	/nfs/dbraw/zinc/71/80/90/568718090.db2.gz	VBTQHFKUQIZJNO-IBGZPJMESA-N	0	2	427.505	1.694	40	0		IDABLN
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O	ZINC000109281997	569253505	/nfs/dbraw/zinc/25/35/05/569253505.db2.gz	SYLJYKZJBMQGIK-RUDMXATFSA-N	0	2	434.040	1.983	40	0		IDABLN
COCCC[NH2+][C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)[O-]	ZINC000016740602	569583863	/nfs/dbraw/zinc/58/38/63/569583863.db2.gz	VVKJXNRVAKNQCJ-AWEZNQCLSA-N	0	2	442.519	1.352	40	0		IDABLN